(S)-N-(1-((5-(N-(tert-butyl)sulfamoyl)naphthalen-1-yl)amino)-1-oxo-3-phenylpropan-2-yl)tetrahydro-2H-pyran-4carboxamide

ID: ALA4471775

Chembl Id: CHEMBL4471775

PubChem CID: 142474708

Max Phase: Preclinical

Molecular Formula: C29H35N3O5S

Molecular Weight: 537.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C3CCOCC3)cccc12

Standard InChI:  InChI=1S/C29H35N3O5S/c1-29(2,3)32-38(35,36)26-14-8-11-22-23(26)12-7-13-24(22)30-28(34)25(19-20-9-5-4-6-10-20)31-27(33)21-15-17-37-18-16-21/h4-14,21,25,32H,15-19H2,1-3H3,(H,30,34)(H,31,33)/t25-/m0/s1

Standard InChI Key:  JZYVFMHFAYQAML-VWLOTQADSA-N

Alternative Forms

1. Parent:

   

   ALA4471775

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 537.68

Molecular Weight (Monoisotopic): 537.2297

AlogP: 4.01

#Rotatable Bonds: 8

Polar Surface Area: 113.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.88

CX Basic pKa: ┄

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.40

Np Likeness Score: -1.11

References

1.  (2018)  Usp30 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data